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CC-90003

CAT: 0931-T14894-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T14894-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1621999-82-3
Target
ERK
Related Pathways
MAPK
Purity
0.9942
Bioactivity
CC-90003 is a selective inhibitor of ERK 1/2. It has antitumor activity.
Smiles
COc1cc(Nc2ncc(c(Nc3ccc(C)cc3NC(=O)C=C)n2)C(F)(F)F)c(C)cn1
Molecular Formula
C22H21F3N6O2
Molecular Weight
458.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide
CAS Number1621999-82-3
PubChem CID90331177
IUPAC NameN-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]prop-2-enamide
Molecular FormulaC22H21F3N6O2
Molecular Weight458.4
XLogP4.6
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity667
SMILES
CC1=CC(=C(C=C1)NC2=NC(=NC=C2C(F)(F)F)NC3=CC(=NC=C3C)OC)NC(=O)C=C
InChI
InChI=1S/C22H21F3N6O2/c1-5-18(32)28-17-8-12(2)6-7-15(17)29-20-14(22(23,24)25)11-27-21(31-20)30-16-9-19(33-4)26-10-13(16)3/h5-11H,1H2,2-4H3,(H,28,32)(H2,26,27,29,30,31)
InChIKey
ILUKRINUNLAVMH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2-((2-((2-Methoxy-5-methylpyridin-4-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)-5-methylphenyl)acrylamide
CAS: 1621999-82-3
CID: 90331177
Formula: C22H21F3N6O2
MW: 458.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.4
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass458.16780842
Monoisotopic Mass458.16780842
Topological Polar Surface Area101 Ų
Heavy Atom Count33
Formal Charge0
Complexity667
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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